Mercurial > repos > deepakjadmin > mayatool3_test3

comparison mayachemtools/docs/modules/html/AtomsCountDescriptors.html @ 0:73ae111cf86f draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author deepakjadmin
date Wed, 20 Jan 2016 11:55:01 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:73ae111cf86f
1 <html>
2 <head>
3 <title>MayaChemTools:Documentation:MolecularDescriptors::AtomsCountDescriptors.pm</title>
4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
5 <link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css">
6 </head>
7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
8 <br/>
9 <center>
10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
11 </center>
12 <br/>
13 <div class="DocNav">
14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./Matrix.html" title="Matrix.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./Fsp3CarbonsDescriptors.html" title="Fsp3CarbonsDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>MolecularDescriptors::AtomsCountDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/AtomsCountDescriptors.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/AtomsCountDescriptors.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/AtomsCountDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/AtomsCountDescriptors.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/AtomsCountDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
16 </table>
17 </div>
18 <p>
19 </p>
20 <h2>NAME</h2>
21 <p>AtomsCountDescriptors</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use MolecularDescriptors::AtomsCountDescriptors;</p>
26 <p>use MolecularDescriptors::AtomsCountDescriptors qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>AtomsCountDescriptors</strong> class provides the following methods:</p>
31 <p> <a href="#new">new</a>, <a href="#generatedescriptors">GenerateDescriptors</a>, <a href="#getdescriptornames">GetDescriptorNames</a>, <a href="#stringifyatomscountdescriptors">StringifyAtomsCountDescriptors</a>
32 </p><p><strong>AtomsCountDescriptors</strong> is derived from <strong>MolecularDescriptors</strong> class which in turn
33 is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined
34 in <strong>AtomsCountDescriptors</strong>, <strong>MolecularDescriptors</strong> or <strong>ObjectProperty</strong> classes using Perl's
35 AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:</p>
36 <div class="OptionsBox">
37 Set&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
38 <br/> $PropertyValue = Get&lt;PropertyName&gt;();
39 <br/> Delete&lt;PropertyName&gt;();</div>
40 <p><strong>AtomsCountDescriptors</strong> class counts the number of atoms and heavy atoms in a molecule
41 corresponding to total number of atom and non-hydrogen atoms respectively.</p>
42 <p>
43 </p>
44 <h2>METHODS</h2>
45 <dl>
46 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
47 <dd>
48 <div class="OptionsBox">
49 $NewAtomsCountDescriptors = new MolecularDescriptors::
50 AtomsCountDescriptors(
51 %NamesAndValues);</div>
52 <p>Using specified <em>AtomsCountDescriptors</em> property names and values hash, <strong>new</strong>
53 method creates a new object and returns a reference to newly created <strong>AtomsCountDescriptors</strong>
54 object. By default, the following properties are initialized:</p>
55 <div class="OptionsBox">
56 Molecule = ''
57 <br/> Type = 'AtomsCount'</div>
58 <div class="OptionsBox">
59 @DescriptorNames = ('Atoms', 'HeavyAtoms')
60 <br/> @DescriptorValues = ('None', 'None')</div>
61 <p>Examples:</p>
62 <div class="OptionsBox">
63 $AtomsCountDescriptors = new AtomsCountDescriptors(
64 'Molecule' =&gt; $Molecule);</div>
65 <div class="OptionsBox">
66 $AtomsCountDescriptors = new AtomsCountDescriptors();</div>
67 <div class="OptionsBox">
68 $AtomsCountDescriptors-&gt;SetMolecule($Molecule);
69 <br/> $AtomsCountDescriptors-&gt;GenerateDescriptors();
70 <br/> print &quot;AtomsCountDescriptors: $AtomsCountDescriptors\n&quot;;</div>
71 </dd>
72 <dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt>
73 <dd>
74 <div class="OptionsBox">
75 $AtomsCountDescriptors-&gt;GenerateDescriptors();</div>
76 <p>Calculates number of atoms and heavy atoms in a molecule and returns <em>AtomsCountDescriptors</em>.</p>
77 </dd>
78 <dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
79 <dd>
80 <div class="OptionsBox">
81 @DescriptorNames = $AtomsCountDescriptors-&gt;GetDescriptorNames();
82 <br/> @DescriptorNames = MolecularDescriptors::AtomsCountDescriptors::
83 GetDescriptorNames();</div>
84 <p>Returns all available descriptor names as an array.</p>
85 </dd>
86 <dt><strong><a name="stringifyatomscountdescriptors" class="item"><strong>StringifyAtomsCountDescriptors</strong></a></strong></dt>
87 <dd>
88 <div class="OptionsBox">
89 $String = $AtomsCountDescriptors-&gt;StringifyAtomsCountDescriptors();</div>
90 <p>Returns a string containing information about <em>AtomsCountDescriptors</em> object.</p>
91 </dd>
92 </dl>
93 <p>
94 </p>
95 <h2>AUTHOR</h2>
96 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
97 <p>
98 </p>
99 <h2>SEE ALSO</h2>
100 <p><a href="./MolecularDescriptors.html">MolecularDescriptors.pm</a>,&nbsp<a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.pm</a>
101 </p>
102 <p>
103 </p>
104 <h2>COPYRIGHT</h2>
105 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
106 <p>This file is part of MayaChemTools.</p>
107 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
108 the terms of the GNU Lesser General Public License as published by the Free
109 Software Foundation; either version 3 of the License, or (at your option)
110 any later version.</p>
111 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
112 <table width="100%" border=0 cellpadding=0 cellspacing=2>
113 <tr align="left" valign="top"><td width="33%" align="left"><a href="./Matrix.html" title="Matrix.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./Fsp3CarbonsDescriptors.html" title="Fsp3CarbonsDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularDescriptors::AtomsCountDescriptors.pm</strong></td></tr>
114 </table>
115 </div>
116 <br />
117 <center>
118 <img src="../../images/h2o2.png">
119 </center>
120 </body>
121 </html>